(4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione

C24H42O5Si — CID 11123043

IUPAC(4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione
SMILESCC(C)(O)C(=O)C[C@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(C)(C)CCC(=O)[C@@]21C
InChIInChI=1S/C24H42O5Si/c1-21(2,3)30(9,10)29-16-14-17-22(4,5)12-11-18(25)24(17,8)15(20(16)27)13-19(26)23(6,7)28/h15-17,28H,11-14H2,1-10H3/t15-,16+,17+,24+/m0/s1
InChIKeyZHRRRBBEGHIUFY-MJZZZUTASA-N
MW438.68 g/mol
LogP4.71
Rot. Bonds5

About (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione

(4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione (PubChem CID 11123043) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione.

Molecular Properties

Compound Name(4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione
PubChem CID11123043
Molecular FormulaC24H42O5Si
Molecular Weight438.68 g/mol
Exact Mass438.28
IUPAC Name(4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione
SMILESCC(C)(O)C(=O)C[C@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(C)(C)CCC(=O)[C@@]21C
InChIInChI=1S/C24H42O5Si/c1-21(2,3)30(9,10)29-16-14-17-22(4,5)12-11-18(25)24(17,8)15(20(16)27)13-19(26)23(6,7)28/h15-17,28H,11-14H2,1-10H3/t15-,16+,17+,24+/m0/s1
InChIKeyZHRRRBBEGHIUFY-MJZZZUTASA-N
XLogP4.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione?
The IUPAC name of (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione (CID 11123043) is (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione.
What is the SMILES notation for (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione?
The canonical SMILES for (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione is CC(C)(O)C(=O)C[C@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(C)(C)CCC(=O)[C@@]21C.
What is the InChIKey of (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione?
The InChIKey is ZHRRRBBEGHIUFY-MJZZZUTASA-N. The full InChI is InChI=1S/C24H42O5Si/c1-21(2,3)30(9,10)29-16-14-17-22(4,5)12-11-18(25)24(17,8)15(20(16)27)13-19(26)23(6,7)28/h15-17,28H,11-14H2,1-10H3/t15-,16+,17+,24+/m0/s1.
What are the key properties of (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione?
(4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione has a molecular weight of 438.68 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(3-hydroxy-3-methyl-2-oxobutyl)-4,4,8a-trimethyl-2,3,4a,5,6,8-hexahydronaphthalene-1,7-dione is sourced from PubChem (CID 11123043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).